CID 54593710

3-(methanesulfinylmethyl)aniline

Structural Information

Molecular Formula
C8H11NOS
SMILES
CS(=O)CC1=CC(=CC=C1)N
InChI
InChI=1S/C8H11NOS/c1-11(10)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
InChIKey
DGNXUJQUNDWVAK-UHFFFAOYSA-N
Compound name
3-(methylsulfinylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

169.05614 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06342 133.0
[M+Na]+ 192.04536 141.0
[M-H]- 168.04886 136.6
[M+NH4]+ 187.08996 153.6
[M+K]+ 208.01930 138.1
[M+H-H2O]+ 152.05340 127.3
[M+HCOO]- 214.05434 152.2
[M+CH3COO]- 228.06999 179.4
[M+Na-2H]- 190.03081 135.8
[M]+ 169.05559 133.4
[M]- 169.05669 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe